1-[(4,4-dimethyloxetan-2-yl)methyl]-1,2,4-triazole

C8H13N3O — CID 67791758

IUPAC1-[(4,4-dimethyloxetan-2-yl)methyl]-1,2,4-triazole
SMILESCC1(C)CC(Cn2cncn2)O1
InChIInChI=1S/C8H13N3O/c1-8(2)3-7(12-8)4-11-6-9-5-10-11/h5-7H,3-4H2,1-2H3
InChIKeyIHGLBWBZHUIVDU-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.85
Rot. Bonds2

About 1-[(4,4-dimethyloxetan-2-yl)methyl]-1,2,4-triazole

1-[(4,4-dimethyloxetan-2-yl)methyl]-1,2,4-triazole (PubChem CID 67791758) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-[(4,4-dimethyloxetan-2-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(4,4-dimethyloxetan-2-yl)methyl]-1,2,4-triazole
PubChem CID67791758
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name1-[(4,4-dimethyloxetan-2-yl)methyl]-1,2,4-triazole
SMILESCC1(C)CC(Cn2cncn2)O1
InChIInChI=1S/C8H13N3O/c1-8(2)3-7(12-8)4-11-6-9-5-10-11/h5-7H,3-4H2,1-2H3
InChIKeyIHGLBWBZHUIVDU-UHFFFAOYSA-N
XLogP0.85
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 3009122
1-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazole
CID 42281468
1-[[(2R,3R)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole
CID 54253937
1-[[2-(2,5-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 11289973
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 736787
1-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 736786
1-[(4-methylcyclohexyl)methyl]-1,2,4-triazole
CID 130166985
cis-(1S,3R)-3-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-amine
CID 59689224
1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 114778877
1-[(2-propan-2-ylcycloheptyl)methyl]-1,2,4-triazole
CID 59088664
(2S)-4-(3-methylbut-2-enyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 95978876
5-(1,2,4-triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 139909433

Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-dimethyloxetan-2-yl)methyl]-1,2,4-triazole?
The IUPAC name of 1-[(4,4-dimethyloxetan-2-yl)methyl]-1,2,4-triazole (CID 67791758) is 1-[(4,4-dimethyloxetan-2-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(4,4-dimethyloxetan-2-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 1-[(4,4-dimethyloxetan-2-yl)methyl]-1,2,4-triazole is CC1(C)CC(Cn2cncn2)O1.
What is the InChIKey of 1-[(4,4-dimethyloxetan-2-yl)methyl]-1,2,4-triazole?
The InChIKey is IHGLBWBZHUIVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-8(2)3-7(12-8)4-11-6-9-5-10-11/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-[(4,4-dimethyloxetan-2-yl)methyl]-1,2,4-triazole?
1-[(4,4-dimethyloxetan-2-yl)methyl]-1,2,4-triazole has a molecular weight of 167.21 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-dimethyloxetan-2-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 67791758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).